Task 38688164

Name test_454-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND9391_0
Workunit 31629528
Created 28 Oct 2026, 12:03:11 UTC
Sent 28 Oct 2026, 12:03:20 UTC
Report deadline 2 Nov 2026, 12:03:20 UTC
Received 28 Oct 2026, 12:57:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652152
Run time 53 min 20 sec
CPU time 49 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,462.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.79 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:06:44 (16028): wrapper (7.9.26016): starting
08:06:44 (16028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
08:06:47 (16028): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:06:47 (16028): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:57:24 (16028): C:/Windows/system32/cmd.exe exited; CPU time 2956.781250
08:57:24 (16028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 45450107 bytes.
Dumping objects ->
{3835310} normal block at 0x000001F7A4B11B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001F7A4B11D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001F7A4B11B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001F7A4B112D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001F7A4B11E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001F7A4C084A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001F7A4C1F130, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835221} normal block at 0x000001F7A2F67B90, 8 bytes long.
 Data: <  &#241;&#162;&#247;   > 00 00 F1 A2 F7 01 00 00 
{3834583} normal block at 0x000001F7A4C1F760, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001F7A2F68720, 8 bytes long.
 Data: < &#218;&#252;&#162;&#247;   > 00 DA FC A2 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F7A2F720A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F7A2F5C900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F7A2F73BD0, 16 bytes long.
 Data: <&#232;V&#247;&#162;&#247;           > E8 56 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F7A2F73AE0, 16 bytes long.
 Data: <&#192;V&#247;&#162;&#247;           > C0 56 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F7A2F6DE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F7A2F73590, 16 bytes long.
 Data: < V&#247;&#162;&#247;           > 98 56 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F7A2F73540, 16 bytes long.
 Data: <pV&#247;&#162;&#247;           > 70 56 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F7A2F73D10, 16 bytes long.
 Data: <HV&#247;&#162;&#247;           > 48 56 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F7A2F734F0, 16 bytes long.
 Data: < V&#247;&#162;&#247;           > 20 56 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F7A2F6CE30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F7A2F73180, 16 bytes long.
 Data: <X&#243;&#246;&#162;&#247;           > 58 F3 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F7A2F6DAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F7A2F73B80, 16 bytes long.
 Data: <0&#243;&#246;&#162;&#247;           > 30 F3 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7A2F73A40, 16 bytes long.
 Data: < &#243;&#246;&#162;&#247;           > 08 F3 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F7A2F735E0, 16 bytes long.
 Data: <&#224;&#242;&#246;&#162;&#247;           > E0 F2 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F7A2F734A0, 16 bytes long.
 Data: <&#184;&#242;&#246;&#162;&#247;           > B8 F2 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7A2F73810, 16 bytes long.
 Data: < &#242;&#246;&#162;&#247;           > 90 F2 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7A2F73090, 16 bytes long.
 Data: <h&#242;&#246;&#162;&#247;           > 68 F2 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F7A2F6D930, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{279} normal block at 0x000001F7A2F73040, 16 bytes long.
 Data: <@&#242;&#246;&#162;&#247;           > 40 F2 F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7A2F6F240, 320 bytes long.
 Data: <@0&#247;&#162;&#247;   0&#217;&#246;&#162;&#247;   > 40 30 F7 A2 F7 01 00 00 30 D9 F6 A2 F7 01 00 00 
{277} normal block at 0x000001F7A2F73860, 16 bytes long.
 Data: < V&#247;&#162;&#247;           > 00 56 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F7A2F73400, 16 bytes long.
 Data: <&#216;U&#247;&#162;&#247;           > D8 55 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F7A2F6DCF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F7A2F733B0, 16 bytes long.
 Data: <&#176;U&#247;&#162;&#247;           > B0 55 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7A2F6DC30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F7A2F73E50, 16 bytes long.
 Data: <&#248;T&#247;&#162;&#247;           > F8 54 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7A2F73270, 16 bytes long.
 Data: <&#208;T&#247;&#162;&#247;           > D0 54 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7A2F73130, 16 bytes long.
 Data: <&#168;T&#247;&#162;&#247;           > A8 54 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F7A2F737C0, 16 bytes long.
 Data: < T&#247;&#162;&#247;           > 80 54 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F7A2F73E00, 16 bytes long.
 Data: <XT&#247;&#162;&#247;           > 58 54 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7A2F738B0, 16 bytes long.
 Data: <0T&#247;&#162;&#247;           > 30 54 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F7A2F73680, 16 bytes long.
 Data: <&#192;&#205;&#246;&#162;&#247;           > C0 CD F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7A2F6CDC0, 40 bytes long.
 Data: < 6&#247;&#162;&#247;   &#160;&#132;&#192;&#164;&#247;   > 80 36 F7 A2 F7 01 00 00 A0 84 C0 A4 F7 01 00 00 
{263} normal block at 0x000001F7A2F732C0, 16 bytes long.
 Data: < T&#247;&#162;&#247;           > 10 54 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F7A2F73360, 16 bytes long.
 Data: <&#232;S&#247;&#162;&#247;           > E8 53 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F7A2F6DA50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F7A2F73DB0, 16 bytes long.
 Data: <&#192;S&#247;&#162;&#247;           > C0 53 F7 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F7A2F753C0, 992 bytes long.
 Data: <&#176;=&#247;&#162;&#247;   P&#218;&#246;&#162;&#247;   > B0 3D F7 A2 F7 01 00 00 50 DA F6 A2 F7 01 00 00 
{95} normal block at 0x000001F7A2F6D270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F7A2F68130, 16 bytes long.
 Data: <&#176;&#202;&#246;&#162;&#247;           > B0 CA F6 A2 F7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F7A2F6CAB0, 40 bytes long.
 Data: <0 &#246;&#162;&#247;   p&#210;&#246;&#162;&#247;   > 30 81 F6 A2 F7 01 00 00 70 D2 F6 A2 F7 01 00 00 
{72} normal block at 0x000001F7A2F68540, 16 bytes long.
 Data: < &#234;&#151; &#247;           > 80 EA 97 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F7A2F67AF0, 16 bytes long.
 Data: <@&#233;&#151; &#247;           > 40 E9 97 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F7A2F67DC0, 16 bytes long.
 Data: <&#248;W&#148; &#247;           > F8 57 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F7A2F68770, 16 bytes long.
 Data: <&#216;W&#148; &#247;           > D8 57 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F7A2F680E0, 16 bytes long.
 Data: <P &#148; &#247;           > 50 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F7A2F67B40, 16 bytes long.
 Data: <0 &#148; &#247;           > 30 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F7A2F68090, 16 bytes long.
 Data: <&#224; &#148; &#247;           > E0 02 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F7A2F68220, 16 bytes long.
 Data: <  &#148; &#247;           > 10 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F7A2F67D70, 16 bytes long.
 Data: <p &#148; &#247;           > 70 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F7A2F681D0, 16 bytes long.
 Data: < &#192;&#146; &#247;           > 18 C0 92 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra